REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3bn4_1_D DATA FIRST_RESID 3 DATA SEQUENCE IAVGMIETLG FPAVVEAADS MVKAARVTLV GYEKIGSGRV TVIVRGDVSE DATA SEQUENCE VQASVTAGIE NIRRVNGGEV LSNHIIARPH ENLEYVLPIR Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.137 176.117 0.034 0.000 1.063 3 I CA 0.000 61.331 61.300 0.051 0.000 1.566 3 I CB 0.000 38.065 38.000 0.108 0.000 1.214 4 A N 4.735 127.565 122.820 0.017 0.000 2.448 4 A HA 0.581 4.902 4.320 0.002 0.000 0.239 4 A C -0.420 177.155 177.584 -0.015 0.000 1.080 4 A CA -0.054 51.980 52.037 -0.005 0.000 0.779 4 A CB 0.969 19.959 19.000 -0.017 0.000 1.026 4 A HN 0.601 nan 8.150 nan 0.000 0.499 5 V N 0.907 120.803 119.914 -0.031 0.000 2.588 5 V HA 0.768 4.889 4.120 0.002 0.000 0.304 5 V C 0.266 176.331 176.094 -0.048 0.000 1.042 5 V CA 0.431 62.707 62.300 -0.041 0.000 0.877 5 V CB 1.705 33.510 31.823 -0.031 0.000 0.996 5 V HN 1.427 nan 8.190 nan 0.000 0.425 6 G N 5.845 114.619 108.800 -0.043 0.000 2.482 6 G HA2 0.766 4.727 3.960 0.002 0.000 0.317 6 G HA3 0.766 4.727 3.960 0.002 0.000 0.317 6 G C -1.278 173.612 174.900 -0.017 0.000 1.241 6 G CA -0.792 44.285 45.100 -0.038 0.000 0.967 6 G HN 0.725 nan 8.290 nan 0.000 0.482 7 M N 1.370 120.973 119.600 0.004 0.000 2.322 7 M HA 0.433 4.914 4.480 0.002 0.000 0.286 7 M C -1.320 174.996 176.300 0.028 0.000 1.111 7 M CA -0.316 54.997 55.300 0.022 0.000 0.941 7 M CB 2.929 35.556 32.600 0.045 0.000 1.671 7 M HN 0.281 nan 8.290 nan 0.000 0.470 8 I N 1.706 122.287 120.570 0.019 0.000 2.466 8 I HA 0.393 4.564 4.170 0.002 0.000 0.289 8 I C -0.614 175.515 176.117 0.020 0.000 1.026 8 I CA -0.475 60.835 61.300 0.016 0.000 1.078 8 I CB 2.158 40.158 38.000 0.000 0.000 1.249 8 I HN 0.672 nan 8.210 nan 0.000 0.429 9 E N 5.284 125.498 120.200 0.023 0.000 2.158 9 E HA 0.527 4.878 4.350 0.002 0.000 0.271 9 E C -0.920 175.692 176.600 0.019 0.000 0.911 9 E CA -0.471 55.945 56.400 0.026 0.000 0.767 9 E CB 1.525 31.241 29.700 0.026 0.000 1.120 9 E HN 0.680 nan 8.360 nan 0.000 0.405 10 T N 1.359 115.926 114.554 0.022 0.000 2.930 10 T HA 0.414 4.765 4.350 0.002 0.000 0.290 10 T C -0.320 174.398 174.700 0.030 0.000 1.052 10 T CA -0.981 61.128 62.100 0.015 0.000 1.017 10 T CB 1.021 69.887 68.868 -0.004 0.000 1.137 10 T HN 0.434 nan 8.240 nan 0.000 0.511 11 L N 1.943 123.182 121.223 0.026 0.000 2.255 11 L HA 0.591 4.932 4.340 0.002 0.000 0.289 11 L C 0.501 177.396 176.870 0.042 0.000 1.046 11 L CA 0.474 55.335 54.840 0.035 0.000 0.816 11 L CB -0.083 41.991 42.059 0.025 0.000 1.197 11 L HN 1.354 nan 8.230 nan 0.000 0.427 12 G N 3.159 112.000 108.800 0.069 0.000 2.770 12 G HA2 -0.262 3.699 3.960 0.002 0.000 0.686 12 G HA3 -0.262 3.699 3.960 0.002 0.000 0.686 12 G C -0.614 174.355 174.900 0.114 0.000 1.180 12 G CA -0.167 44.987 45.100 0.090 0.000 0.767 12 G HN 0.618 nan 8.290 nan 0.000 0.646 13 F N 3.456 123.412 119.950 0.010 0.000 2.187 13 F HA 0.201 4.728 4.527 0.001 0.000 0.295 13 F C 0.264 176.052 175.800 -0.020 0.000 1.091 13 F CA 1.769 59.769 58.000 -0.000 0.000 1.308 13 F CB -0.478 38.522 39.000 -0.000 0.000 1.030 13 F HN 0.379 nan 8.300 nan 0.000 0.487 14 P HA -0.215 nan 4.420 nan 0.000 0.216 14 P C 1.538 178.719 177.300 -0.199 0.000 1.153 14 P CA 2.451 65.468 63.100 -0.139 0.000 0.858 14 P CB -0.364 31.329 31.700 -0.013 0.000 0.789 15 A N -0.849 121.894 122.820 -0.128 0.000 1.972 15 A HA -0.138 4.183 4.320 0.002 0.000 0.219 15 A C 2.417 179.908 177.584 -0.156 0.000 1.169 15 A CA 1.510 53.482 52.037 -0.108 0.000 0.635 15 A CB -1.623 17.345 19.000 -0.054 0.000 0.810 15 A HN 0.113 nan 8.150 nan 0.000 0.446 16 V N -0.253 119.525 119.914 -0.227 0.000 2.515 16 V HA -0.173 3.948 4.120 0.002 0.000 0.250 16 V C 2.506 178.407 176.094 -0.321 0.000 1.058 16 V CA 1.909 64.067 62.300 -0.237 0.000 1.064 16 V CB -0.173 31.536 31.823 -0.190 0.000 0.675 16 V HN 0.387 nan 8.190 nan 0.000 0.461 17 V N -0.099 119.528 119.914 -0.480 0.000 2.358 17 V HA -0.207 3.913 4.120 0.002 0.000 0.246 17 V C 2.470 178.434 176.094 -0.217 0.000 1.047 17 V CA 2.140 64.199 62.300 -0.401 0.000 1.035 17 V CB -0.676 30.873 31.823 -0.458 0.000 0.658 17 V HN 0.621 nan 8.190 nan 0.000 0.452 18 E N 1.196 121.291 120.200 -0.177 0.000 2.031 18 E HA -0.182 4.169 4.350 0.002 0.000 0.193 18 E C 2.167 178.712 176.600 -0.092 0.000 0.994 18 E CA 1.818 58.152 56.400 -0.110 0.000 0.800 18 E CB -0.688 28.960 29.700 -0.088 0.000 0.752 18 E HN 0.445 nan 8.360 nan 0.000 0.447 19 A N 1.166 123.929 122.820 -0.094 0.000 1.884 19 A HA -0.237 4.084 4.320 0.002 0.000 0.219 19 A C 2.529 180.072 177.584 -0.068 0.000 1.197 19 A CA 3.121 55.117 52.037 -0.070 0.000 0.637 19 A CB -1.452 17.510 19.000 -0.063 0.000 0.827 19 A HN 0.448 nan 8.150 nan 0.000 0.450 20 A N -0.494 122.273 122.820 -0.089 0.000 1.865 20 A HA -0.231 4.090 4.320 0.002 0.000 0.217 20 A C 1.873 179.420 177.584 -0.060 0.000 1.191 20 A CA 2.373 54.366 52.037 -0.074 0.000 0.623 20 A CB -0.905 18.036 19.000 -0.099 0.000 0.826 20 A HN 0.590 nan 8.150 nan 0.000 0.444 21 D N -0.676 119.682 120.400 -0.071 0.000 2.092 21 D HA -0.119 4.522 4.640 0.002 0.000 0.193 21 D C 2.194 178.470 176.300 -0.040 0.000 0.994 21 D CA 1.848 55.816 54.000 -0.053 0.000 0.828 21 D CB -0.110 40.654 40.800 -0.059 0.000 0.963 21 D HN 0.331 nan 8.370 nan 0.000 0.450 22 S N -0.781 114.894 115.700 -0.041 0.000 2.359 22 S HA -0.188 4.283 4.470 0.002 0.000 0.224 22 S C 2.051 176.635 174.600 -0.026 0.000 1.035 22 S CA 1.255 59.437 58.200 -0.031 0.000 1.018 22 S CB -0.290 62.891 63.200 -0.033 0.000 0.876 22 S HN 0.322 nan 8.310 nan 0.000 0.448 23 M N 0.956 120.539 119.600 -0.028 0.000 2.065 23 M HA -0.127 4.354 4.480 0.002 0.000 0.259 23 M C 2.265 178.554 176.300 -0.018 0.000 1.069 23 M CA 1.594 56.881 55.300 -0.023 0.000 1.110 23 M CB -0.771 31.814 32.600 -0.025 0.000 1.328 23 M HN 0.384 nan 8.290 nan 0.000 0.405 24 V N -2.199 117.704 119.914 -0.018 0.000 2.759 24 V HA -0.154 3.967 4.120 0.002 0.000 0.256 24 V C 1.797 177.886 176.094 -0.008 0.000 1.080 24 V CA 1.541 63.835 62.300 -0.010 0.000 1.101 24 V CB -0.927 30.891 31.823 -0.009 0.000 0.698 24 V HN 0.412 nan 8.190 nan 0.000 0.477 25 K N 0.942 121.334 120.400 -0.013 0.000 2.243 25 K HA 0.329 4.650 4.320 0.002 0.000 0.201 25 K C 2.267 178.862 176.600 -0.009 0.000 1.051 25 K CA 1.044 57.324 56.287 -0.011 0.000 0.970 25 K CB -0.197 32.295 32.500 -0.014 0.000 0.755 25 K HN 0.537 nan 8.250 nan 0.000 0.465 26 A N 1.053 123.867 122.820 -0.011 0.000 2.067 26 A HA 0.273 4.594 4.320 0.002 0.000 0.217 26 A C 0.797 178.377 177.584 -0.007 0.000 1.156 26 A CA 1.038 53.069 52.037 -0.009 0.000 0.683 26 A CB 0.059 19.052 19.000 -0.011 0.000 0.808 26 A HN 0.270 nan 8.150 nan 0.000 0.455 27 A N -1.352 121.465 122.820 -0.005 0.000 2.511 27 A HA 0.629 4.949 4.320 0.002 0.000 0.293 27 A C -0.965 176.620 177.584 0.002 0.000 1.098 27 A CA -0.947 51.089 52.037 -0.002 0.000 0.643 27 A CB 0.300 19.298 19.000 -0.003 0.000 1.302 27 A HN 0.200 nan 8.150 nan 0.000 0.446 28 R N 0.487 120.991 120.500 0.006 0.000 3.266 28 R HA 0.423 4.764 4.340 0.002 0.000 0.224 28 R C -0.209 176.104 176.300 0.020 0.000 1.525 28 R CA 0.071 56.178 56.100 0.013 0.000 1.364 28 R CB -0.304 30.004 30.300 0.013 0.000 1.276 28 R HN 0.741 nan 8.270 nan 0.000 0.660 29 V N -2.205 117.720 119.914 0.019 0.000 3.001 29 V HA 0.621 4.742 4.120 0.002 0.000 0.314 29 V C -0.103 176.011 176.094 0.032 0.000 1.099 29 V CA -0.838 61.476 62.300 0.024 0.000 0.989 29 V CB 2.386 34.211 31.823 0.003 0.000 1.040 29 V HN 0.261 nan 8.190 nan 0.000 0.434 30 T N 4.249 118.830 114.554 0.044 0.000 2.794 30 T HA 0.552 4.903 4.350 0.002 0.000 0.280 30 T C -0.424 174.262 174.700 -0.023 0.000 0.987 30 T CA -0.190 61.936 62.100 0.043 0.000 0.993 30 T CB 1.224 70.179 68.868 0.146 0.000 0.939 30 T HN 0.858 nan 8.240 nan 0.000 0.449 31 L N 5.700 126.914 121.223 -0.015 0.000 2.433 31 L HA 0.251 4.591 4.340 0.002 0.000 0.275 31 L C 0.983 177.830 176.870 -0.039 0.000 1.128 31 L CA 0.424 55.247 54.840 -0.028 0.000 0.875 31 L CB 0.361 42.413 42.059 -0.011 0.000 1.171 31 L HN 0.601 nan 8.230 nan 0.000 0.463 32 V N 2.059 121.923 119.914 -0.084 0.000 3.645 32 V HA 0.755 4.876 4.120 0.002 0.000 0.275 32 V C 0.647 176.720 176.094 -0.036 0.000 1.356 32 V CA 0.524 62.757 62.300 -0.111 0.000 1.051 32 V CB -0.283 31.362 31.823 -0.297 0.000 0.828 32 V HN 0.895 nan 8.190 nan 0.000 0.441 33 G N -0.007 108.799 108.800 0.010 0.000 2.547 33 G HA2 0.561 4.522 3.960 0.002 0.000 0.291 33 G HA3 0.561 4.522 3.960 0.002 0.000 0.291 33 G C -1.969 173.029 174.900 0.163 0.000 1.471 33 G CA -0.230 44.911 45.100 0.069 0.000 0.798 33 G HN 0.936 nan 8.290 nan 0.000 0.504 34 Y N -0.636 119.668 120.300 0.008 0.000 2.433 34 Y HA 0.835 5.385 4.550 0.001 0.000 0.337 34 Y C -1.069 174.851 175.900 0.033 0.000 1.026 34 Y CA -1.304 56.813 58.100 0.028 0.000 1.037 34 Y CB 2.581 41.079 38.460 0.063 0.000 1.245 34 Y HN 0.642 nan 8.280 nan 0.000 0.443 35 E N 3.475 123.649 120.200 -0.042 0.000 2.224 35 E HA 0.464 4.815 4.350 0.002 0.000 0.265 35 E C -1.853 174.717 176.600 -0.049 0.000 0.878 35 E CA -0.823 55.506 56.400 -0.118 0.000 0.759 35 E CB 1.501 31.173 29.700 -0.048 0.000 1.164 35 E HN 0.671 nan 8.360 nan 0.000 0.414 36 K N 4.607 124.951 120.400 -0.093 0.000 2.206 36 K HA 0.449 4.770 4.320 0.002 0.000 0.264 36 K C 0.364 176.951 176.600 -0.021 0.000 0.967 36 K CA -0.367 55.911 56.287 -0.016 0.000 0.844 36 K CB 1.437 33.930 32.500 -0.013 0.000 1.099 36 K HN 0.640 nan 8.250 nan 0.000 0.441 37 I N -1.453 119.118 120.570 0.002 0.000 4.102 37 I HA 0.387 4.558 4.170 0.002 0.000 0.325 37 I C 0.358 176.477 176.117 0.003 0.000 1.471 37 I CA -0.442 60.857 61.300 -0.003 0.000 1.133 37 I CB 0.545 38.545 38.000 -0.000 0.000 1.184 37 I HN 0.747 nan 8.210 nan 0.000 0.451 38 G N 0.878 109.684 108.800 0.010 0.000 2.756 38 G HA2 -0.185 3.775 3.960 0.002 0.000 0.678 38 G HA3 -0.185 3.775 3.960 0.002 0.000 0.678 38 G C 0.179 175.090 174.900 0.017 0.000 1.349 38 G CA -0.351 44.756 45.100 0.011 0.000 0.847 38 G HN 0.543 nan 8.290 nan 0.000 0.548 39 S N -1.331 114.378 115.700 0.015 0.000 3.521 39 S HA 0.065 4.535 4.470 0.002 0.000 0.328 39 S C 2.762 177.378 174.600 0.026 0.000 1.165 39 S CA 2.321 60.531 58.200 0.017 0.000 0.941 39 S CB -1.313 61.895 63.200 0.013 0.000 0.951 39 S HN 2.942 nan 8.310 nan 0.000 0.539 40 G N -0.050 108.771 108.800 0.034 0.000 2.162 40 G HA2 -0.328 3.633 3.960 0.002 0.000 0.260 40 G HA3 -0.328 3.633 3.960 0.002 0.000 0.260 40 G C -0.140 174.796 174.900 0.060 0.000 0.976 40 G CA 0.576 45.706 45.100 0.050 0.000 0.655 40 G HN 0.728 nan 8.290 nan 0.000 0.533 41 R N -0.081 120.449 120.500 0.051 0.000 2.254 41 R HA 0.577 4.918 4.340 0.002 0.000 0.318 41 R C 0.057 176.399 176.300 0.071 0.000 1.031 41 R CA -0.021 56.110 56.100 0.051 0.000 0.905 41 R CB 1.885 32.205 30.300 0.033 0.000 1.050 41 R HN 0.599 nan 8.270 nan 0.000 0.456 42 V N -0.849 119.118 119.914 0.089 0.000 2.760 42 V HA 0.613 4.734 4.120 0.002 0.000 0.309 42 V C -0.473 175.681 176.094 0.101 0.000 1.077 42 V CA -0.762 61.616 62.300 0.130 0.000 0.910 42 V CB 2.221 34.181 31.823 0.229 0.000 1.008 42 V HN 0.646 nan 8.190 nan 0.000 0.424 43 T N 3.567 118.183 114.554 0.104 0.000 2.841 43 T HA 0.733 5.084 4.350 0.002 0.000 0.283 43 T C -0.228 174.533 174.700 0.101 0.000 1.000 43 T CA -0.500 61.644 62.100 0.074 0.000 0.977 43 T CB 1.690 70.586 68.868 0.047 0.000 0.979 43 T HN 1.307 nan 8.240 nan 0.000 0.446 44 V N 1.021 120.974 119.914 0.064 0.000 2.547 44 V HA 0.808 4.929 4.120 0.002 0.000 0.299 44 V C -0.699 175.411 176.094 0.027 0.000 1.040 44 V CA -1.028 61.308 62.300 0.060 0.000 0.913 44 V CB 1.092 32.925 31.823 0.016 0.000 0.992 44 V HN 0.812 nan 8.190 nan 0.000 0.449 45 I N 4.411 124.991 120.570 0.017 0.000 2.466 45 I HA 0.712 4.883 4.170 0.002 0.000 0.289 45 I C -0.193 175.895 176.117 -0.047 0.000 1.026 45 I CA -0.824 60.466 61.300 -0.017 0.000 1.078 45 I CB 2.043 40.027 38.000 -0.027 0.000 1.249 45 I HN 0.758 nan 8.210 nan 0.000 0.429 46 V N 3.048 122.928 119.914 -0.057 0.000 2.960 46 V HA 0.782 4.903 4.120 0.002 0.000 0.315 46 V C -0.622 175.413 176.094 -0.099 0.000 1.087 46 V CA -0.742 61.513 62.300 -0.075 0.000 0.982 46 V CB 2.180 33.978 31.823 -0.043 0.000 1.039 46 V HN 0.651 nan 8.190 nan 0.000 0.437 47 R N 1.077 121.505 120.500 -0.119 0.000 2.807 47 R HA 0.948 5.289 4.340 0.002 0.000 0.276 47 R C 0.019 176.332 176.300 0.021 0.000 0.979 47 R CA -0.001 56.047 56.100 -0.085 0.000 0.928 47 R CB 1.672 31.831 30.300 -0.234 0.000 1.191 47 R HN 1.580 nan 8.270 nan 0.000 0.471 48 G N 0.776 109.604 108.800 0.047 0.000 2.324 48 G HA2 0.108 4.069 3.960 0.002 0.000 0.293 48 G HA3 0.108 4.069 3.960 0.002 0.000 0.293 48 G C -1.742 173.178 174.900 0.033 0.000 1.297 48 G CA -0.927 44.206 45.100 0.055 0.000 0.853 48 G HN 0.361 nan 8.290 nan 0.000 0.535 49 D N -0.569 119.846 120.400 0.025 0.000 2.399 49 D HA 0.295 4.936 4.640 0.002 0.000 0.241 49 D C 1.619 177.920 176.300 0.002 0.000 1.133 49 D CA 0.264 54.272 54.000 0.013 0.000 0.890 49 D CB 2.042 42.848 40.800 0.009 0.000 1.201 49 D HN 0.446 nan 8.370 nan 0.000 0.432 50 V N 2.505 122.417 119.914 -0.003 0.000 2.392 50 V HA -0.273 3.848 4.120 0.002 0.000 0.249 50 V C 1.921 178.006 176.094 -0.015 0.000 1.059 50 V CA 2.737 65.029 62.300 -0.013 0.000 1.051 50 V CB -0.486 31.328 31.823 -0.016 0.000 0.658 50 V HN 0.718 nan 8.190 nan 0.000 0.455 51 S N -0.693 115.002 115.700 -0.009 0.000 2.368 51 S HA -0.196 4.275 4.470 0.002 0.000 0.225 51 S C 1.856 176.451 174.600 -0.008 0.000 1.030 51 S CA 1.345 59.540 58.200 -0.009 0.000 0.999 51 S CB -0.599 62.598 63.200 -0.006 0.000 0.844 51 S HN 0.704 nan 8.310 nan 0.000 0.459 52 E N 1.383 121.580 120.200 -0.005 0.000 2.051 52 E HA -0.038 4.313 4.350 0.002 0.000 0.192 52 E C 2.431 179.027 176.600 -0.008 0.000 0.991 52 E CA 1.118 57.515 56.400 -0.004 0.000 0.799 52 E CB -0.937 28.765 29.700 0.003 0.000 0.748 52 E HN 0.457 nan 8.360 nan 0.000 0.449 53 V N 1.586 121.493 119.914 -0.011 0.000 2.392 53 V HA -0.270 3.851 4.120 0.002 0.000 0.249 53 V C 2.571 178.651 176.094 -0.025 0.000 1.059 53 V CA 1.976 64.264 62.300 -0.019 0.000 1.051 53 V CB -0.517 31.291 31.823 -0.025 0.000 0.658 53 V HN 0.212 nan 8.190 nan 0.000 0.455 54 Q N 0.605 120.390 119.800 -0.025 0.000 2.124 54 Q HA -0.121 4.220 4.340 0.002 0.000 0.202 54 Q C 2.095 178.084 176.000 -0.018 0.000 0.977 54 Q CA 2.163 57.950 55.803 -0.026 0.000 0.850 54 Q CB -0.572 28.152 28.738 -0.024 0.000 0.901 54 Q HN 0.592 nan 8.270 nan 0.000 0.429 55 A N -0.674 122.137 122.820 -0.014 0.000 1.898 55 A HA -0.128 4.193 4.320 0.002 0.000 0.216 55 A C 2.334 179.910 177.584 -0.013 0.000 1.181 55 A CA 1.680 53.710 52.037 -0.012 0.000 0.620 55 A CB -0.753 18.241 19.000 -0.009 0.000 0.819 55 A HN 0.413 nan 8.150 nan 0.000 0.442 56 S N -0.392 115.300 115.700 -0.014 0.000 2.356 56 S HA -0.137 4.334 4.470 0.002 0.000 0.223 56 S C 1.925 176.515 174.600 -0.017 0.000 1.032 56 S CA 1.520 59.711 58.200 -0.015 0.000 1.005 56 S CB -0.481 62.709 63.200 -0.015 0.000 0.867 56 S HN 0.342 nan 8.310 nan 0.000 0.449 57 V N 2.266 122.169 119.914 -0.018 0.000 2.295 57 V HA -0.189 3.932 4.120 0.002 0.000 0.246 57 V C 2.925 179.012 176.094 -0.012 0.000 1.049 57 V CA 2.091 64.382 62.300 -0.016 0.000 1.024 57 V CB -1.610 30.202 31.823 -0.019 0.000 0.648 57 V HN 0.777 nan 8.190 nan 0.000 0.447 58 T N -0.733 113.814 114.554 -0.012 0.000 2.759 58 T HA -0.189 4.162 4.350 0.002 0.000 0.269 58 T C 1.893 176.587 174.700 -0.010 0.000 1.042 58 T CA 1.666 63.761 62.100 -0.009 0.000 1.140 58 T CB -0.513 68.350 68.868 -0.009 0.000 0.864 58 T HN 0.471 nan 8.240 nan 0.000 0.455 59 A N 1.758 124.571 122.820 -0.012 0.000 1.930 59 A HA 0.311 4.632 4.320 0.002 0.000 0.217 59 A C 2.737 180.311 177.584 -0.017 0.000 1.175 59 A CA 1.544 53.573 52.037 -0.014 0.000 0.627 59 A CB -1.605 17.387 19.000 -0.014 0.000 0.815 59 A HN 0.621 nan 8.150 nan 0.000 0.443 60 G N 0.395 109.184 108.800 -0.018 0.000 2.459 60 G HA2 -0.244 3.717 3.960 0.002 0.000 0.217 60 G HA3 -0.244 3.717 3.960 0.002 0.000 0.217 60 G C 1.507 176.395 174.900 -0.019 0.000 1.183 60 G CA 1.249 46.336 45.100 -0.022 0.000 0.776 60 G HN 0.467 nan 8.290 nan 0.000 0.552 61 I N 0.378 120.940 120.570 -0.013 0.000 2.264 61 I HA -0.169 4.002 4.170 0.002 0.000 0.248 61 I C 2.696 178.807 176.117 -0.010 0.000 1.111 61 I CA 1.445 62.740 61.300 -0.009 0.000 1.382 61 I CB -0.178 37.820 38.000 -0.004 0.000 1.060 61 I HN 0.261 nan 8.210 nan 0.000 0.418 62 E N 0.626 120.820 120.200 -0.011 0.000 2.072 62 E HA -0.178 4.173 4.350 0.002 0.000 0.190 62 E C 1.796 178.388 176.600 -0.014 0.000 0.982 62 E CA 1.011 57.404 56.400 -0.011 0.000 0.803 62 E CB 0.112 29.806 29.700 -0.010 0.000 0.755 62 E HN 0.416 nan 8.360 nan 0.000 0.453 63 N N 0.406 119.095 118.700 -0.018 0.000 2.331 63 N HA -0.066 4.675 4.740 0.002 0.000 0.180 63 N C 1.517 177.012 175.510 -0.025 0.000 1.019 63 N CA 0.556 53.593 53.050 -0.021 0.000 0.881 63 N CB -0.031 38.441 38.487 -0.025 0.000 0.972 63 N HN 0.177 nan 8.380 nan 0.000 0.435 64 I N 0.812 121.367 120.570 -0.026 0.000 2.657 64 I HA -0.215 3.956 4.170 0.002 0.000 0.261 64 I C 1.631 177.735 176.117 -0.021 0.000 1.212 64 I CA 0.852 62.135 61.300 -0.028 0.000 1.453 64 I CB -0.029 37.955 38.000 -0.026 0.000 1.092 64 I HN 0.120 nan 8.210 nan 0.000 0.452 65 R N 0.927 121.417 120.500 -0.016 0.000 2.280 65 R HA -0.059 4.282 4.340 0.002 0.000 0.207 65 R C 1.449 177.742 176.300 -0.012 0.000 1.043 65 R CA 0.546 56.639 56.100 -0.012 0.000 1.006 65 R CB -0.212 30.083 30.300 -0.009 0.000 0.885 65 R HN 0.496 nan 8.270 nan 0.000 0.467 66 R N -0.065 120.426 120.500 -0.015 0.000 2.552 66 R HA 0.225 4.566 4.340 0.002 0.000 0.314 66 R C -0.421 175.869 176.300 -0.017 0.000 1.041 66 R CA -0.191 55.901 56.100 -0.014 0.000 1.076 66 R CB 0.426 30.718 30.300 -0.014 0.000 1.290 66 R HN -0.146 nan 8.270 nan 0.000 0.563 67 V N 2.057 121.960 119.914 -0.019 0.000 2.383 67 V HA 0.079 4.200 4.120 0.002 0.000 0.275 67 V C 0.209 176.296 176.094 -0.012 0.000 1.036 67 V CA -0.815 61.473 62.300 -0.020 0.000 0.889 67 V CB 1.286 33.092 31.823 -0.029 0.000 0.985 67 V HN 0.401 nan 8.190 nan 0.000 0.459 68 N N 3.775 122.470 118.700 -0.008 0.000 2.438 68 N HA 0.169 4.910 4.740 0.002 0.000 0.267 68 N C 1.144 176.654 175.510 0.000 0.000 1.222 68 N CA 0.945 53.994 53.050 -0.003 0.000 0.930 68 N CB 0.480 38.967 38.487 -0.001 0.000 1.083 68 N HN 1.098 nan 8.380 nan 0.000 0.476 69 G N 2.370 111.171 108.800 0.001 0.000 2.159 69 G HA2 -0.217 3.744 3.960 0.002 0.000 0.256 69 G HA3 -0.217 3.744 3.960 0.002 0.000 0.256 69 G C 0.388 175.290 174.900 0.003 0.000 0.977 69 G CA -0.027 45.075 45.100 0.005 0.000 0.652 69 G HN 0.828 nan 8.290 nan 0.000 0.531 70 G N -0.469 108.330 108.800 -0.003 0.000 2.467 70 G HA2 0.542 4.503 3.960 0.002 0.000 0.257 70 G HA3 0.542 4.503 3.960 0.002 0.000 0.257 70 G C -0.297 174.601 174.900 -0.004 0.000 1.227 70 G CA 0.541 45.636 45.100 -0.007 0.000 0.835 70 G HN 0.643 nan 8.290 nan 0.000 0.556 71 E N 0.946 121.145 120.200 -0.003 0.000 2.321 71 E HA 0.351 4.702 4.350 0.002 0.000 0.281 71 E C -1.315 175.286 176.600 0.000 0.000 0.910 71 E CA -0.661 55.739 56.400 0.000 0.000 0.770 71 E CB 2.337 32.039 29.700 0.005 0.000 1.225 71 E HN 0.293 nan 8.360 nan 0.000 0.417 72 V N 5.978 125.892 119.914 -0.000 0.000 2.498 72 V HA 0.188 4.309 4.120 0.002 0.000 0.279 72 V C 1.021 177.119 176.094 0.006 0.000 1.048 72 V CA -0.021 62.280 62.300 0.002 0.000 0.967 72 V CB 1.284 33.107 31.823 0.001 0.000 0.988 72 V HN 0.786 nan 8.190 nan 0.000 0.473 73 L N 3.126 124.354 121.223 0.010 0.000 2.362 73 L HA 0.263 4.604 4.340 0.002 0.000 0.204 73 L C 0.855 177.730 176.870 0.010 0.000 1.060 73 L CA 0.589 55.435 54.840 0.010 0.000 0.827 73 L CB 0.540 42.607 42.059 0.012 0.000 1.027 73 L HN 0.829 nan 8.230 nan 0.000 0.474 74 S N -0.392 115.316 115.700 0.014 0.000 2.615 74 S HA 0.552 5.023 4.470 0.002 0.000 0.269 74 S C -1.468 173.150 174.600 0.031 0.000 1.161 74 S CA -0.921 57.290 58.200 0.018 0.000 0.817 74 S CB 2.342 65.548 63.200 0.009 0.000 1.131 74 S HN 0.296 nan 8.310 nan 0.000 0.467 75 N N 0.109 118.839 118.700 0.050 0.000 2.859 75 N HA 0.539 5.280 4.740 0.002 0.000 0.250 75 N C -1.784 173.820 175.510 0.156 0.000 1.341 75 N CA -0.481 52.614 53.050 0.074 0.000 0.881 75 N CB 1.651 40.165 38.487 0.045 0.000 1.516 75 N HN 0.940 nan 8.380 nan 0.000 0.503 76 H N -0.551 118.518 119.070 -0.002 0.000 3.043 76 H HA 0.623 5.179 4.556 0.001 0.000 0.317 76 H C -1.656 173.671 175.328 -0.002 0.000 1.321 76 H CA -0.336 55.711 56.048 -0.001 0.000 1.243 76 H CB 1.269 31.032 29.762 0.000 0.000 1.924 76 H HN 0.645 nan 8.280 nan 0.000 0.527 77 I N 4.318 124.527 120.570 -0.602 0.000 2.582 77 I HA 0.403 4.574 4.170 0.002 0.000 0.292 77 I C -0.632 175.176 176.117 -0.516 0.000 1.066 77 I CA -0.735 60.334 61.300 -0.387 0.000 1.053 77 I CB 2.071 39.938 38.000 -0.221 0.000 1.241 77 I HN 0.382 nan 8.210 nan 0.000 0.421 78 I N 4.488 124.922 120.570 -0.227 0.000 2.410 78 I HA 0.355 4.526 4.170 0.002 0.000 0.286 78 I C 1.014 177.096 176.117 -0.058 0.000 1.009 78 I CA -0.210 61.022 61.300 -0.113 0.000 1.111 78 I CB 2.049 40.049 38.000 0.000 0.000 1.262 78 I HN 0.742 nan 8.210 nan 0.000 0.443 79 A N 6.188 128.981 122.820 -0.046 0.000 1.902 79 A HA 0.030 4.351 4.320 0.002 0.000 0.217 79 A C 1.206 178.787 177.584 -0.005 0.000 1.181 79 A CA 1.304 53.326 52.037 -0.026 0.000 0.623 79 A CB -0.039 18.950 19.000 -0.019 0.000 0.818 79 A HN 0.720 nan 8.150 nan 0.000 0.443 80 R N 0.022 120.527 120.500 0.008 0.000 2.629 80 R HA 0.278 4.619 4.340 0.002 0.000 0.275 80 R C -2.945 173.377 176.300 0.037 0.000 1.719 80 R CA -1.400 54.711 56.100 0.018 0.000 1.472 80 R CB 1.260 31.568 30.300 0.014 0.000 1.237 80 R HN 0.307 nan 8.270 nan 0.000 0.589 81 P HA -0.030 nan 4.420 nan 0.000 0.271 81 P C -0.588 176.772 177.300 0.100 0.000 1.218 81 P CA -0.143 63.003 63.100 0.076 0.000 0.780 81 P CB 0.738 32.474 31.700 0.060 0.000 0.901 82 H N 2.047 121.141 119.070 0.040 0.000 2.815 82 H HA 0.009 4.566 4.556 0.001 0.000 0.350 82 H C 0.834 176.201 175.328 0.065 0.000 1.080 82 H CA 0.443 56.520 56.048 0.048 0.000 1.433 82 H CB 0.948 30.736 29.762 0.044 0.000 1.432 82 H HN 0.373 nan 8.280 nan 0.000 0.592 83 E N 2.764 122.950 120.200 -0.023 0.000 2.209 83 E HA -0.194 4.157 4.350 0.002 0.000 0.196 83 E C 1.854 178.654 176.600 0.332 0.000 0.993 83 E CA 1.241 57.717 56.400 0.127 0.000 0.819 83 E CB -0.119 29.613 29.700 0.052 0.000 0.745 83 E HN 0.716 nan 8.360 nan 0.000 0.477 84 N N -0.139 118.851 118.700 0.485 0.000 2.104 84 N HA -0.193 4.548 4.740 0.002 0.000 0.190 84 N C 1.325 176.994 175.510 0.266 0.000 1.024 84 N CA 0.586 53.845 53.050 0.350 0.000 0.853 84 N CB -0.005 38.603 38.487 0.203 0.000 1.008 84 N HN 0.029 nan 8.380 nan 0.000 0.424 85 L N 1.640 122.988 121.223 0.208 0.000 2.129 85 L HA -0.176 4.165 4.340 0.002 0.000 0.212 85 L C 2.216 179.137 176.870 0.084 0.000 1.087 85 L CA 1.447 56.359 54.840 0.120 0.000 0.757 85 L CB -0.503 41.614 42.059 0.098 0.000 0.896 85 L HN 0.253 nan 8.230 nan 0.000 0.434 86 E N -1.375 118.867 120.200 0.070 0.000 2.150 86 E HA -0.200 4.151 4.350 0.002 0.000 0.193 86 E C 1.962 178.445 176.600 -0.196 0.000 0.985 86 E CA 1.307 57.650 56.400 -0.095 0.000 0.814 86 E CB -0.237 29.340 29.700 -0.204 0.000 0.752 86 E HN 0.570 nan 8.360 nan 0.000 0.466 87 Y N -0.474 119.851 120.300 0.042 0.000 2.511 87 Y HA 0.004 4.555 4.550 0.002 0.000 0.279 87 Y C 1.985 177.898 175.900 0.022 0.000 1.157 87 Y CA 0.159 58.279 58.100 0.032 0.000 1.300 87 Y CB 0.632 39.113 38.460 0.034 0.000 1.052 87 Y HN -0.154 nan 8.280 nan 0.000 0.529 88 V N -1.403 118.589 119.914 0.131 0.000 3.250 88 V HA 0.133 4.254 4.120 0.002 0.000 0.240 88 V C 0.297 176.414 176.094 0.037 0.000 1.275 88 V CA 0.096 62.444 62.300 0.080 0.000 1.206 88 V CB 0.416 32.283 31.823 0.074 0.000 0.976 88 V HN -0.057 nan 8.190 nan 0.000 0.467 89 L N 2.340 123.579 121.223 0.026 0.000 2.343 89 L HA 0.429 4.770 4.340 0.002 0.000 0.275 89 L C -2.082 174.779 176.870 -0.015 0.000 1.056 89 L CA -1.598 53.245 54.840 0.005 0.000 0.804 89 L CB 1.108 43.173 42.059 0.009 0.000 1.203 89 L HN 0.063 nan 8.230 nan 0.000 0.440 90 P HA 0.076 nan 4.420 nan 0.000 0.225 90 P C 0.401 177.672 177.300 -0.049 0.000 1.768 90 P CA 0.270 63.346 63.100 -0.040 0.000 0.943 90 P CB -0.463 31.210 31.700 -0.045 0.000 1.936 91 I N -2.271 118.265 120.570 -0.057 0.000 3.974 91 I HA 0.388 4.559 4.170 0.002 0.000 0.334 91 I C 0.565 176.600 176.117 -0.138 0.000 1.437 91 I CA -0.793 60.459 61.300 -0.081 0.000 1.113 91 I CB 0.112 38.081 38.000 -0.052 0.000 1.063 91 I HN -0.135 nan 8.210 nan 0.000 0.400 92 R N 0.816 121.243 120.500 -0.122 0.000 2.598 92 R HA 0.434 4.775 4.340 0.002 0.000 0.279 92 R C -0.811 175.416 176.300 -0.122 0.000 0.984 92 R CA -0.355 55.675 56.100 -0.117 0.000 0.999 92 R CB 0.853 31.100 30.300 -0.089 0.000 1.114 92 R HN 0.080 nan 8.270 nan 0.000 0.493 93 Y N 0.000 120.275 120.300 -0.042 0.000 2.660 93 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 93 Y CA 0.000 58.084 58.100 -0.027 0.000 1.940 93 Y CB 0.000 38.444 38.460 -0.027 0.000 1.050 93 Y HN 0.000 nan 8.280 nan 0.000 0.758